6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid

C42H46N2O3 — CID 161313614

IUPAC6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid
SMILESCC1(C)CCCC=C1c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1.CC1(C)CCCC=C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H28N2O.C15H18O2/c1-27(2)16-6-5-10-24(27)20-12-14-21(15-13-20)26(30)29-19-23-9-7-17-28(23)18-22-8-3-4-11-25(22)29;1-15(2)10-4-3-5-13(15)11-6-8-12(9-7-11)14(16)17/h3-4,7-15,17H,5-6,16,18-19H2,1-2H3;5-9H,3-4,10H2,1-2H3,(H,16,17)
InChIKeyVJFFPENDZDUGDQ-UHFFFAOYSA-N
MW626.84 g/mol
LogP10.27
Rot. Bonds4

About 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid

6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid (PubChem CID 161313614) has the molecular formula C42H46N2O3 and a molecular weight of 626.84 g/mol. Its IUPAC name is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid.

Molecular Properties

Compound Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid
PubChem CID161313614
Molecular FormulaC42H46N2O3
Molecular Weight626.84 g/mol
Exact Mass626.35
IUPAC Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid
SMILESCC1(C)CCCC=C1c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1.CC1(C)CCCC=C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H28N2O.C15H18O2/c1-27(2)16-6-5-10-24(27)20-12-14-21(15-13-20)26(30)29-19-23-9-7-17-28(23)18-22-8-3-4-11-25(22)29;1-15(2)10-4-3-5-13(15)11-6-8-12(9-7-11)14(16)17/h3-4,7-15,17H,5-6,16,18-19H2,1-2H3;5-9H,3-4,10H2,1-2H3,(H,16,17)
InChIKeyVJFFPENDZDUGDQ-UHFFFAOYSA-N
XLogP10.27
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid with MolForge

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Related Compounds

(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 22219706
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone
CID 22405326
[2-chloro-4-(cyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 22219697
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone
CID 68702076
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 91589505
(3-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 68687834
(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone;6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine
CID 160614657
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
CID 15340667
6-bromo-6-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]cyclohexa-2,4-diene-1-carboxamide
CID 70344172
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone
CID 10296072
N-[[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methylphenyl]methyl]-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 11605882
3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 70344713

Frequently Asked Questions

What is the IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid?
The IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid (CID 161313614) is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid.
What is the SMILES notation for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid?
The canonical SMILES for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid is CC1(C)CCCC=C1c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1.CC1(C)CCCC=C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid?
The InChIKey is VJFFPENDZDUGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O.C15H18O2/c1-27(2)16-6-5-10-24(27)20-12-14-21(15-13-20)26(30)29-19-23-9-7-17-28(23)18-22-8-3-4-11-25(22)29;1-15(2)10-4-3-5-13(15)11-6-8-12(9-7-11)14(16)17/h3-4,7-15,17H,5-6,16,18-19H2,1-2H3;5-9H,3-4,10H2,1-2H3,(H,16,17).
What are the key properties of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid?
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid has a molecular weight of 626.84 g/mol, XLogP of 10.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(6,6-dimethylcyclohexen-1-yl)phenyl]methanone;4-(6,6-dimethylcyclohexen-1-yl)benzoic acid is sourced from PubChem (CID 161313614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).